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[ CAS No. 767-90-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 767-90-8
Chemical Structure| 767-90-8
Chemical Structure| 767-90-8
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Product Details of [ 767-90-8 ]

CAS No. :767-90-8 MDL No. :MFCD03093889
Formula : C9H12O Boiling Point : -
Linear Structure Formula :- InChI Key :SBUIQTMDIOLKAL-UHFFFAOYSA-N
M.W : 136.19 Pubchem ID :5225083
Synonyms :

Calculated chemistry of [ 767-90-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.34
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.04

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.15
Solubility : 0.966 mg/ml ; 0.00709 mol/l
Class : Soluble
Log S (Ali) : -1.88
Solubility : 1.82 mg/ml ; 0.0133 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.14 mg/ml ; 0.00103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 767-90-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 767-90-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 767-90-8 ]
  • Downstream synthetic route of [ 767-90-8 ]

[ 767-90-8 ] Synthesis Path-Upstream   1~25

  • 1
  • [ 612-19-1 ]
  • [ 767-90-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1918, vol. 417, p. 75
[2] Journal of the American Chemical Society, 1991, vol. 113, # 25, p. 9630 - 9639
[3] Patent: EP3196191, 2017, A1, . Location in patent: Paragraph 0053; 0054
  • 2
  • [ 10602-08-1 ]
  • [ 767-90-8 ]
Reference: [1] Advanced Synthesis and Catalysis, 2018, vol. 360, # 18, p. 3544 - 3552
  • 3
  • [ 22927-13-5 ]
  • [ 767-90-8 ]
Reference: [1] Tetrahedron, 1999, vol. 55, # 44, p. 12907 - 12928
[2] Journal of Medicinal Chemistry, 1981, vol. 24, # 4, p. 382 - 389
  • 4
  • [ 89-95-2 ]
  • [ 74-88-4 ]
  • [ 767-90-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 19, p. 4104 - 4112
  • 5
  • [ 1973-22-4 ]
  • [ 767-90-8 ]
Reference: [1] Journal of the American Chemical Society, 1991, vol. 113, # 25, p. 9630 - 9639
  • 6
  • [ 496-11-7 ]
  • [ 22927-13-5 ]
  • [ 767-90-8 ]
  • [ 83-33-0 ]
  • [ 612-19-1 ]
Reference: [1] Chemical Communications (Cambridge, United Kingdom), 2018, vol. 54, # 86, p. 12194 - 12197
  • 7
  • [ 578-54-1 ]
  • [ 767-90-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 4, p. 382 - 389
  • 8
  • [ 100-41-4 ]
  • [ 767-90-8 ]
Reference: [1] Tetrahedron Letters, 1984, vol. 25, # 33, p. 3511 - 3514
  • 9
  • [ 611-14-3 ]
  • [ 767-90-8 ]
Reference: [1] Tetrahedron, 2010, vol. 66, # 34, p. 6919 - 6923
  • 10
  • [ 27326-43-8 ]
  • [ 35106-82-2 ]
  • [ 767-90-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2011, vol. 9, # 15, p. 5354 - 5357
  • 11
  • [ 119-67-5 ]
  • [ 35106-82-2 ]
  • [ 767-90-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2011, vol. 9, # 15, p. 5354 - 5357
  • 12
  • [ 577-56-0 ]
  • [ 3453-64-3 ]
  • [ 57259-71-9 ]
  • [ 767-90-8 ]
Reference: [1] Chemistry Letters, 1993, # 9, p. 1495 - 1498
  • 13
  • [ 496-14-0 ]
  • [ 74-88-4 ]
  • [ 767-90-8 ]
Reference: [1] Tetrahedron Letters, 1995, vol. 36, # 44, p. 8123 - 8126
[2] Journal of Organic Chemistry, 1996, vol. 61, # 15, p. 4913 - 4919
  • 14
  • [ 496-14-0 ]
  • [ 767-90-8 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 15, p. 4913 - 4919
  • 15
  • [ 38189-85-4 ]
  • [ 7287-82-3 ]
  • [ 767-90-8 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 15, p. 4913 - 4919
  • 16
  • [ 50-00-0 ]
  • [ 21450-63-5 ]
  • [ 767-90-8 ]
Reference: [1] Philosophical Transactions of the Royal Society of London, 1948, vol. <A> 241, p. 147,188
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1974, p. 2339 - 2342
  • 17
  • [ 76118-05-3 ]
  • [ 767-90-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1968, vol. 87, p. 1272 - 1276
  • 18
  • [ 611-14-3 ]
  • [ 7287-82-3 ]
  • [ 767-90-8 ]
Reference: [1] ChemBioChem, 2017, vol. 18, # 21, p. 2119 - 2128
  • 19
  • [ 1467-06-7 ]
  • [ 767-90-8 ]
Reference: [1] Tetrahedron Letters, 1984, vol. 25, # 33, p. 3511 - 3514
  • 20
  • [ 611-14-3 ]
  • [ 22927-13-5 ]
  • [ 767-90-8 ]
  • [ 7287-82-3 ]
  • [ 42070-90-6 ]
Reference: [1] ChemBioChem, 2017, vol. 18, # 21, p. 2119 - 2128
  • 21
  • [ 50-00-0 ]
  • [ 100-41-4 ]
  • [ 1123-85-9 ]
  • [ 767-90-8 ]
Reference: [1] Journal of Organometallic Chemistry, 1991, vol. 415, # 1, p. 1 - 6
[2] Journal of Organometallic Chemistry, 1991, vol. 415, # 1, p. 1 - 6
  • 22
  • [ 64-17-5 ]
  • [ 908094-04-2 ]
  • [ 767-90-8 ]
Reference: [1] Chemische Berichte, 1902, vol. 35, p. 901
  • 23
  • [ 60-29-7 ]
  • [ 100-39-0 ]
  • [ 767-90-8 ]
Reference: [1] Chemische Berichte, 1930, vol. 63, p. 3024
  • 24
  • [ 139-02-6 ]
  • [ 2785-29-7 ]
  • [ 80-40-0 ]
  • [ 767-90-8 ]
  • [ 103-73-1 ]
Reference: [1] Journal of the Chemical Society, 1912, vol. 101, p. 284
  • 25
  • [ 64-17-5 ]
  • [ 10575-94-7 ]
  • [ 120-51-4 ]
  • [ 1485-70-7 ]
  • [ 767-90-8 ]
  • [ 65-85-0 ]
Reference: [1] Chemische Berichte, 1898, vol. 31, p. 2640
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